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PUBCHEM-ZINC00556636

 MMsINC code: MMs02702166
Type: Neutral
Formula: C17H12Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)Nc1c2c(nccc2)ccc1
InChI:   InChI=1/C17H12Cl2N2O2/c18-11-6-7-16(13(19)9-11)23-10-17(22)21-15-5-1-4-14-12(15)3-2-8-20-14/h1-9H,10H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.201 g/mol  logS: -5.48881  SlogP: 4.5591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111009  Sterimol/B1: 2.31115  Sterimol/B2: 2.55593  Sterimol/B3: 3.45503
  Sterimol/B4: 7.3595  Sterimol/L: 18.2535 
 
 Surface and Volume Properties
  Accessible surface: 569.704  Positive charged surface: 268.636  Negative charged surface: 295.572  Volume: 298.875
  Hydrophobic surface: 507.989  Hydrophilic surface: 61.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.